tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate

C16H21BrFNO2 — CID 102404977

IUPACtert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate
SMILESC=C(C)CN(Cc1cc(F)ccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrFNO2/c1-11(2)9-19(15(20)21-16(3,4)5)10-12-8-13(18)6-7-14(12)17/h6-8H,1,9-10H2,2-5H3
InChIKeyQJNNLAUUOQSXQS-UHFFFAOYSA-N
MW358.25 g/mol
LogP4.90
Rot. Bonds4

About tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate

tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate (PubChem CID 102404977) has the molecular formula C16H21BrFNO2 and a molecular weight of 358.25 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate
PubChem CID102404977
Molecular FormulaC16H21BrFNO2
Molecular Weight358.25 g/mol
Exact Mass357.07
IUPAC Nametert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate
SMILESC=C(C)CN(Cc1cc(F)ccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrFNO2/c1-11(2)9-19(15(20)21-16(3,4)5)10-12-8-13(18)6-7-14(12)17/h6-8H,1,9-10H2,2-5H3
InChIKeyQJNNLAUUOQSXQS-UHFFFAOYSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate?
The IUPAC name of tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate (CID 102404977) is tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate is C=C(C)CN(Cc1cc(F)ccc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate?
The InChIKey is QJNNLAUUOQSXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO2/c1-11(2)9-19(15(20)21-16(3,4)5)10-12-8-13(18)6-7-14(12)17/h6-8H,1,9-10H2,2-5H3.
What are the key properties of tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate?
tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate has a molecular weight of 358.25 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate is sourced from PubChem (CID 102404977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).